N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide

C26H29N3OS — CID 110084020

IUPACN-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H29N3OS/c1-2-12-28-25(30)26(10-15-29(16-11-26)20-21-8-13-27-14-9-21)19-22-5-3-6-23(18-22)24-7-4-17-31-24/h2-9,13-14,17-18H,1,10-12,15-16,19-20H2,(H,28,30)
InChIKeyLJBHFWQXUZOWBH-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.94
Rot. Bonds8

About N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide

N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 110084020) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID110084020
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC NameN-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H29N3OS/c1-2-12-28-25(30)26(10-15-29(16-11-26)20-21-8-13-27-14-9-21)19-22-5-3-6-23(18-22)24-7-4-17-31-24/h2-9,13-14,17-18H,1,10-12,15-16,19-20H2,(H,28,30)
InChIKeyLJBHFWQXUZOWBH-UHFFFAOYSA-N
XLogP4.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide (CID 110084020) is N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide is C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is LJBHFWQXUZOWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-2-12-28-25(30)26(10-15-29(16-11-26)20-21-8-13-27-14-9-21)19-22-5-3-6-23(18-22)24-7-4-17-31-24/h2-9,13-14,17-18H,1,10-12,15-16,19-20H2,(H,28,30).
What are the key properties of N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide?
N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 110084020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).